Materials Data on B4MoRu2 by Materials Project

Abstract

MoRu2B4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Mo2+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing MoB12 cuboctahedra. There are eight shorter (2.42 Å) and four longer (2.55 Å) Mo–B bond lengths. Ru2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Ru–B bond distances ranging from 2.21–2.29 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to two equivalent Mo2+, five equivalent Ru2+, and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.82 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Mo2+, two equivalent Ru2+, and three B+1.50- atoms. The B–B bond length is 1.85 Å.